methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate

C31H28ClN3O3 — CID 118094166

About methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate

methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 118094166) has the molecular formula C31H28ClN3O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
• PubChem CID: 118094166
• Molecular Formula: C31H28ClN3O3
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.18
• IUPAC Name: methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
• SMILES: COC(=O)c1nc(C#CCNc2c3c(nc4ccc(Cl)cc24)CCCCC3)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H28ClN3O3/c1-37-31(36)30-28(38-20-21-9-4-2-5-10-21)17-15-23(34-30)11-8-18-33-29-24-12-6-3-7-13-26(24)35-27-16-14-22(32)19-25(27)29/h2,4-5,9-10,14-17,19H,3,6-7,12-13,18,20H2,1H3,(H,33,35)
• InChIKey: UIDGCONPBPUFGM-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?

The IUPAC name of methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate (CID 118094166) is methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?

The canonical SMILES for methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate is COC(=O)c1nc(C#CCNc2c3c(nc4ccc(Cl)cc24)CCCCC3)ccc1OCc1ccccc1.

What is the InChIKey of methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?

The InChIKey is UIDGCONPBPUFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O3/c1-37-31(36)30-28(38-20-21-9-4-2-5-10-21)17-15-23(34-30)11-8-18-33-29-24-12-6-3-7-13-26(24)35-27-16-14-22(32)19-25(27)29/h2,4-5,9-10,14-17,19H,3,6-7,12-13,18,20H2,1H3,(H,33,35).

What are the key properties of methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?

methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 526.04 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]prop-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 118094166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).